Sitemap

A list of all the posts and pages found on the site. For you robots out there is an XML version available for digesting as well.

Posts

Installation of Ferminet

Published: September 04, 2024

Xia Zhuozhao

This article records the installation process of Ferminet with CUDA support and the solutions to related issues.

Block2 Installation

Published: January 14, 2022

DownFly

This article provides detailed steps for installing Block2, including preparation, dependency installation, and the process of compiling and installing using CMake and pip.

Experience in Optimizing rho and H

Published: September 25, 2021

Luo Haiwen

This article details the optimization experiences of rho and H kernels, including techniques for Fortran function optimization, kernel optimization, and lessons learned from unsuccessful attempts.

Optimizing Memory Usage in Fortran Code

Published: June 08, 2021

DownFly

This post discusses the changes made to reduce memory usage in the Fortran subroutine get_n_compute_maxes_p1.f90, including the removal and dynamic allocation of certain arrays.

Reducing Memory Usage of dist_tab, dir_tab, and dist_tab_sq

Published: June 07, 2021

Luo Haiwen

This post explains how to reduce memory usage by optimizing the arrays dist_tab, dir_tab, and dist_tab_sq in Fortran code, including merging loops to compute and use each row immediately.

FHI-aims Million Atom Development Collaboration Log

Published: June 07, 2021

Wu Yangjun

This document outlines the development conventions, environment setup, and precision requirements for the FHI-aims million atom project on Sunway TaihuLight.

portfolio

publications

. Implementation of Exact Exchange with Numerical Atomic Orbitals

Honghui Shang; Zhenyu Li; Jinlong Yang

The Journal of Physical Chemistry A

Sitemap

Pages

Posts

portfolio

publications

. Implementation of Exact Exchange with Numerical Atomic Orbitals

. Linear scaling electronic structure calculations with numerical atomic basis set

. Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening

. Evidence for photogenerated intermediate hole polarons in ZnO

. HONPAS: A linear scaling open-source solution for large system simulations

. Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO 2 ( 110 )

. Lattice dynamics calculations based on density-functional perturbation theory in real space

. Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling

. All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

. Electron-phonon coupling in 𝑑-electron solids: A temperature-dependent study of rutile Ti⁢O2 by first-principles theory and two-photon photoemission

. OpenKMC: a KMC design for hundred-billion-atom simulation using millions of cores on Sunway Taihulight

. Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals

. Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride

. The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

. The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

. The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package

. Accelerating all-electron ab initio simulation of raman spectra for biological systems

. Anharmonic Raman spectra simulation of crystals from deep neural networks

. Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids

. Capturing the Electron–Phonon Renormalization in Molecules from First-Principles

. Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: $α$-MnSe

. Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

. Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China

. Long-term behavior of vacancy defects in Pu-Ga alloy: effects of temperature and Ga concentration

. Many-core acceleration of the first-principles all-electron quantum perturbation calculations

. SW_Qsim: A Minimize-Memory Quantum Simulator with High-Performance on a New Sunway Supercomputer

. TensorKMC: Kinetic Monte Carlo Simulation of 50 Trillion Atoms Driven by Deep Learning on a New Generation of Sunway Supercomputer

. The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set

. Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self‐Trapping in Photovoltaic Antimony Chalcogenides

. Growth, Raman Scattering Investigation and Photodetector Properties of 2D SnP

. Increasing the Efficiency of Massively Parallel Sparse Matrix-Matrix Multiplication in First-Principles Calculation on the New-Generation Sunway Supercomputer

. Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer

. Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks

. Scaling Poisson Solvers on Many Cores via MMEwald

. Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI 3 by Symmetry Breaking

. A Real Neural Network State for Quantum Chemistry

. Differentiable matrix product states for simulating variational quantum computational chemistry

. Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO

. First-Principles Analysis of the Raman Spectra of 2D Material YbOCl

. Multiscale quantum algorithms for quantum chemistry

. NNQS-Transformer: An Efficient and Scalable Neural Network Quantum States Approach for Ab Initio Quantum Chemistry

. OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources

. Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale Supercomputers

. Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer

. The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

. Towards practical and massively parallel quantum computing emulation for quantum chemistry

. Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing

. MPS-VQE: A variational quantum computational chemistry simulator with matrix product states

. Quantum-centric high performance computing for quantum chemistry

. Scalable and Differentiable Simulator for Quantum Computational Chemistry

. Solving the Electronic Schrödinger Equation by Pairing Tensor-Network State with Neural Network Quantum State

. Transformer-Based Neural-Network Quantum State Method for Electronic Band Structures of Real Solids

. Transient Photoinduced Pb 2+ Disproportionation for Exciton Self-Trapping and Broadband Emission in Low-Dimensional Lead Halide Perovskites

talks

teaching